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Tb5(CeTm2)2

Alexandria ALEX

Alex-ID: agm005676899 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(CeTm2)2
Alex-ID
agm005676899
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.90
ų
Cell a
3.4782
Å
Cell b
11.5944
Å
Cell c
8.6648
Å
α angle
96.91
°
β angle
90.00
°
γ angle
81.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(CeTm2)2
Tb
5.00 · 45.5%
Ce
2.00 · 18.2%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
0.1080
eV/atom
Corrected total energy
-51.7270
eV
Raw total energy
-51.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
22.1816
Total magnetisation
1.6566
μB

Additional Information

Prototype ID

A2B4C5_494_spg12

Decomposition

Tb5Tm4 Ce

Computed at

2023-06-21 12:22:45.359366

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676899).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005676899
data_agm005676899
_cell_length_a     3.47823
_cell_length_b     11.59444
_cell_length_c     8.66484
_cell_angle_alpha  96.91416
_cell_angle_beta   89.99835
_cell_angle_gamma  81.36125
_cell_volume       342.90188
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.76331 0.47309 0.82024 1.00000
  Tb2 Tb 0.23669 0.52691 0.17976 1.00000
  Tb3 Tb 0.03787 0.92565 0.65083 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.96213 0.07435 0.34917 1.00000
  Ce1 Ce 0.81385 0.37268 0.43813 1.00000
  Ce2 Ce 0.18615 0.62732 0.56187 1.00000
  Tm1 Tm 0.40062 0.19877 0.70073 1.00000
  Tm2 Tm 0.13079 0.73864 0.94584 1.00000
  Tm3 Tm 0.59938 0.80123 0.29927 1.00000
  Tm4 Tm 0.86921 0.26136 0.05416 1.00000
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